5105
  -OEChem-10051721283D

 53 54  0     0  0  0  0  0  0999 V2000
    2.0314   -1.8457    1.2714 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7647    2.7027   -1.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5627    1.4287    1.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533    1.1915   -2.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8739   -0.6538    0.4073 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8786    1.5359    1.3922 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317    0.5361   -0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1744   -0.7763    1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0838    1.8106    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4702    0.4554    1.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037    1.7347    1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5847   -1.8587   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073   -2.0377   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114   -1.8559    0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6345   -2.3856   -1.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572   -2.0222    0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7341   -2.5519   -2.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6299   -2.3702   -1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3389   -1.3807    0.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913   -0.5879    2.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0239    0.6099    2.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508    1.8711    0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972    2.8684   -0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198    1.8280   -2.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581    1.7534   -3.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    0.4636   -1.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460    0.6289   -0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1725   -1.6524    1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9803   -0.9197    0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2628    1.9645    1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917    2.6775   -0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4627    0.3603    2.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7455    0.5133    2.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2374    1.7542    0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5146    2.6092    1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1424   -1.8657   -1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9071   -2.7547    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5641   -1.5954    1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211   -2.5315   -2.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012   -2.8283   -3.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6840   -2.5367   -1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -2.2458    0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3381   -0.7376    0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9592   -1.2411    2.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9072   -0.2531    1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4955    1.1611    3.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401    0.2835    2.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7194    1.9925    1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879    2.8141   -0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996    3.8705    0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556    0.7071   -3.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0553    2.3251   -4.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    2.1603   -2.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 22  2  0  0  0  0
  4 24  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 48  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08806

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SMTZFNFIKUPEJC-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC(=O)OCC(=O)NCCCOC1=CC=CC(CN2CCCCC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H28N2O4/c1-16(22)25-15-19(23)20-9-6-12-24-18-8-5-7-17(13-18)14-21-10-3-2-4-11-21/h5,7-8,13H,2-4,6,9-12,14-15H2,1H3,(H,20,23)

> <INCHI_KEY>
SMTZFNFIKUPEJC-UHFFFAOYSA-N

> <FORMULA>
C19H28N2O4

> <MOLECULAR_WEIGHT>
348.4366

> <EXACT_MASS>
348.204907394

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9822783884586751

> <JCHEM_AVERAGE_POLARIZABILITY>
39.26218922031214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(3-{3-[(piperidin-1-yl)methyl]phenoxy}propyl)carbamoyl]methyl acetate

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
1.3130373466666667

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.87828327700111

> <JCHEM_PKA_STRONGEST_BASIC>
8.743731060480586

> <JCHEM_POLAR_SURFACE_AREA>
67.87

> <JCHEM_REFRACTIVITY>
96.31859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$